8E2N

Crystal Structure of Nanobody VHH113 Specific for PA14 Cif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979106
Spacegroup name	P 21 21 21
Unit cell lengths	51.083, 51.607, 75.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.390 - 1.100
R-factor	0.1938
Rwork	0.193
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure of nanobody VHH113 complexed with it's antigen Cif (to be deposited)
RMSD bond length	0.006
RMSD bond angle	0.856
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.390	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.093	1.343
Rmeas	0.102	1.578
Rpim	0.041	0.808
Number of reflections	81669	7655
<I/σ(I)>	8.89	0.78
Completeness [%]	99.2	94.23
Redundancy	6.1	3.5
CC(1/2)	0.999	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.8	17% (w/v) PEG3350, 150 mM magnesium formate